CARBENOXOLONE

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Synonyms
Status
Molecule Category Free-form
ATC A02BX01
UNII MM6384NG73
EPA CompTox DTXSID4022733

Structure

InChI Key OBZHEBDUNPOCJG-WBXJDKIVSA-N
Smiles CC1(C)[C@@H](OC(=O)CCC(=O)O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChI
InChI=1S/C34H50O7/c1-29(2)23-10-13-34(7)27(32(23,5)12-11-24(29)41-26(38)9-8-25(36)37)22(35)18-20-21-19-31(4,28(39)40)15-14-30(21,3)16-17-33(20,34)6/h18,21,23-24,27H,8-17,19H2,1-7H3,(H,36,37)(H,39,40)/t21-,23-,24-,27+,30+,31-,32-,33+,34+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H50O7
Molecular Weight 570.77
AlogP 6.83
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 117.97
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 41.0

Pharmacology

Mechanism of Action Action Reference
11-beta-hydroxysteroid dehydrogenase inhibitor INHIBITOR PubMed PubMed PubMed Other PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
82 82-500 - 62 12-87.7
Enzyme
82 82-500 - 62 12-87.7
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 170-500 - 62 2-98.2
Mus musculus
82 82-250 - - -

Related Entries

Cross References

Resources Reference
CAS NUMBER 5697-56-3
ChEMBL CHEMBL499915
DrugBank DB02329
DrugCentral 493
FDA SRS MM6384NG73
Guide to Pharmacology 4151
PDB CBO
PubChem 636403
SureChEMBL SCHEMBL76013
ZINC ZINC000003977823
CONTENTS